title
stringlengths 4
112
| canonical_smiles
stringlengths 19
42
| labels
int64 0
1
|
|---|---|---|
5,7,2'-Trihydroxyflavanone | CCCCCCCCCCCCCCC(C(=O)O)O | 0 |
2-Hydrazino-4-phenylthiazole | C1CC2=CC=CC=C2C(=O)C1CNCCC3=CC=C(C=C3)O | 0 |
DL-Homocystine | CC1=C(C(=CC=C1)C(=O)O)O | 0 |
Phenylacetaldehyde glyceryl acetal | C(=O)(C(F)(F)F)C(F)(F)F | 0 |
2,4,5-Trimethylbenzaldehyde | CCOC(=O)CCCCCCCCC=C | 0 |
2,5-Dimethylbenzaldehyde | C1=CC=C(C=C1)NC2=CC=C(C=C2)N | 0 |
2,2,4,4,6,8,8-Heptamethylnonane | C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)N | 0 |
3,4-Methylenedioxymandelic acid | CC1=NC=C(C(=N1)N)CN | 0 |
Fenticlor | CC1=C(C(=CC=C1)C(C)C2=CN=CN2)C | 0 |
Phenicarbazide | C1=C(C=C(C(=C1I)O)I)C#N | 0 |
Anisindione | CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C | 0 |
Antazoline | C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)O)O | 0 |
9-Anthracenecarboxylic acid | CC1=CC=CC=C1N=NC2=C(C=CC3=CC=CC=C32)N | 0 |
Fenbufen | C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O | 0 |
Nomega-hydroxyarginine | C(=O)(C(=O)O)C(=O)O | 0 |
pyridin-2-ylmethyl N-(3-chlorophenyl)carbamate | C1=CC(=C2C(=O)C=CC(=O)C2=C1O)O | 0 |
Urea, N-(3-chloro-4-methoxyphenyl)-N'-methyl- | C(C(COP(=O)(O)O)O)OP(=O)(O)O | 0 |
Chloraniformethan | CCC(CCC(C)O)COC(=O)C1=CC=CC=C1C(=O)O | 0 |
2-Hexanoylfuran | CC(=O)C1=CC(=C(C=C1)O)O | 0 |
4-Ethyl-2,6-dimethoxyphenol | C1=CC(=CC=C1CC#N)Cl | 0 |
alpha-Terpinyl anthranilate | CCCCCC1=C(C(=O)C(=C(O1)C)OC)O | 0 |
p-(3-Oxocyclohexyl)hydratropic acid oxime | CN1C(=O)C2=C(NC(=O)N2)NC1=O | 0 |
Dimethyl 3,4-dihydroxyfuran-2,5-dicarboxylate | C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])I | 0 |
1H-Indazol-6-amine | COC1=C(C=CC(=C1)C(=S)N2CCOCC2)O | 0 |
3-Methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine | CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CCCCC3 | 0 |
Fingolimod Hydrochloride | CC(C)(CC1=CC=CC=C1Cl)N | 0 |
2,6-Dimethyloct-7-ene-2,6-diol | C1=CC=C(C=C1)CCCCC(=O)O | 0 |
Perimidine | C1=CC(=CC=C1SN=NC2=CC(=C(C=C2Cl)Cl)Cl)Cl | 0 |
Glyceryl Monostearate | C1=CC2=C(C=C1Cl)OC(=O)N2CO | 0 |
Glycol Dimethacrylate | C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O | 0 |
1-Aminoanthracene | C1=CC=C(C(=C1)C(=O)O)NC(=O)C(=O)O | 0 |
2-Hydroxyamino-3-methylimidazolo(4,5-f)quinoline | C1=CC=C2C(=C1)C=CS2(=O)=O | 0 |
(3-(Acetylhydroxyamino)propyl)phosphonic acid | CC(=O)OC1=C(C=C(C=C1)C=O)OC | 0 |
Piperocaine | C(CCl)N(CCCl)CCCl.Cl | 0 |
3-Hydroxybutane-1,2,3-tricarboxylic acid | CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCNCC3)C(=O)O | 0 |
2-Methylcitric acid | CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O | 0 |
N-[(4-methyl-5-phenyldiazenyl-2-imidazolylidene)amino]aniline | CC(C)OC(=O)C1=CC=C(C=C1)O | 0 |
Hydralazine acetone hydrazone | CC(=O)N1CCN(CC1)C2=CC=CC=C2 | 0 |
Isouron | CC(CC1=CC=CC=C1)N(C)C | 0 |
1,2,4-Triazine-3,5(2H,4H)-dione, 4-amino-6-(1,1-dimethylethyl)- | CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C | 0 |
Etilamfetamine | C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl | 0 |
Methyl 2,4-dihydroxy-6-methylbenzoate | CCOC(=O)C(C#N)C1=CC=CC=C1 | 0 |
Xibenolol | CN(CC1CCCCC1)C2=CC=CC=C2 | 0 |
4-Nitrobenzene-1,3-diol | CCC(=O)C1C(=O)CC(CC1=O)C(=O)O | 0 |
2,5-Dimethoxyphenethylamine | C1CC(=NC1)C2=NC=CC3=C2NC4=C3C=CC(=C4)Br | 0 |
Methyl 2-benzoylbenzoate | CC(CC(C(=O)O)N)C(F)(F)F | 0 |
1-Naphthylhydroxylamine | CCOCC1=CC(=C(C=C1)O)OC | 0 |
2-Phenyl-1,2-propanediol | CCCCSP(=O)(SCCCC)SCCCC | 0 |
Guanacline | CC(=C)C1CNC(C1CC(=O)O)C(=O)O | 0 |
2-(4-Methylthiazol-5-yl)ethyl acetate | CC(C)CCCCCCCCCCCCC(=O)OC | 0 |
Gentianamine | COC1=CC(=C(C=C1)C=O)OC | 0 |
2,5-Dichlorobiphenyl | CCCCCCC1=C(C=C(C=C1O)CCC)O | 0 |
(4-Bromophenylsulfanyl)pyruvic acid | [O-]S(=O)(=O)[O-].[Cd+2] | 0 |
5,13-Dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione | [O-]S(=O)(=O)[O-].[Co+2] | 0 |
2-Hydroxy-3,6-dimethylbenzoic acid | C(CC(=O)O)C(=O)C(=O)N | 0 |
Cochlearine | C(CC(=O)O)C(C(=O)C(=O)O)C(=O)O | 0 |
Cloforex | CC(C(=O)C1=CC=CC=C1)N | 0 |
Zinc diethyldithiocarbamate | C1=CC=C2C3=C4C(=CC=CC4=CC2=C1)C=C3 | 0 |
N-Acetylamphetamine | C1=C(C(=CC(=C1O)O)O)CC(C(=O)O)N | 0 |
N,N-Dimethyldecanamide | CC1(CC(=O)C2=C(O1)C=CC(=C2N)C(=O)CC(CO)N)C | 0 |
Terpin | CC1=C(C=C(C=C1)C(=O)N)C | 0 |
Quinizarin | C1=CC=C2C(=C1)C3=C(N2)N=CC=C3 | 0 |
Nicotinic acid | C1CCC2(CC1)CC(=O)NC2 | 0 |
3-(1-Methylpyrrolidin-2-yl)pyridine | CC(=O)N1C=C(C2=CC=CC=C21)O | 0 |
4-(2-Amino-1-hydroxyethyl)benzene-1,2-diol | C(C(C(=O)O)O)(C(=O)C(=O)O)C(=O)O | 0 |
1,2,3,4-Naphthalenetetrone | C1=CC=C(C=C1)C2=C(C=CC=C2Cl)Cl | 0 |
Isophorone diisocyanate | CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2 | 0 |
Azabon | CCC1=CC=CC(=C1N2C(COCC2=O)C)C | 0 |
Peracitol | CCCCCCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N | 0 |
Buflomedil | CC1CC(=O)NC2=C(N1)C=C(C(=C2)C)C | 0 |
Dodecylguanidine | CCN(CC)C1=NC(=CC(=N1)OP(=S)(OC)OC)C | 0 |
5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazol-2-ol | CCCCCCCCCCCCC(CCC)O | 0 |
4-(2-aminoethyl)-N,N-bis(2-chloroethyl)aniline | C(C1C(C(C(C(O1)O)N)O)O)O | 0 |
Sulfametomidine | C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N | 0 |
Atenolol | CN(C)C(=O)NC1=CC=C(C=C1)Cl | 0 |
2-Amino-3-(3-hydroxy-5-tert-butylisoxazol-4-yl)propionic acid | CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl | 0 |
1-Aminocyclohexanecarboxylic acid | CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O | 0 |
Norcotinine | C(C(C(=O)C(=O)O)C(=O)O)C(=O)O | 0 |
2-Pyrrolidinone, 3-hydroxy-1-methyl-5-(3-pyridinyl)- | C1=CC(=CC=C1CC(=O)C(=O)O)O | 0 |
3-Oxohexobarbital | C[N+](C)(C)C1=CC=CC=C1.[OH-] | 0 |
Phenolic steroid | C[N+](C)(C)C1=CC=CC=C1 | 0 |
1,1,6-Trimethyl-1,2-dihydronaphthalene | CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl | 0 |
Cembrane | CCOC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)Cl | 0 |
Tetradecylcyclohexane | C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)N | 0 |
Allyl phenylacetate | CNC1=NC=NC2=C1NC=N2 | 0 |
4-Tert-butylphenoxyacetic acid | C1=CC(=CC=C1C=O)C(F)(F)F | 0 |
Xylazine Hydrochloride | CNC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2 | 0 |
1,2-Bis(dimethylarsino)benzene | C(C(C(=O)O)N)S(=O)(=O)O | 0 |
1-Methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol | C1=CC(=CC(=C1)O)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl | 0 |
2,2-Dimethyl-N-pyridin-4-yl-propionamide | C1=CC(=C(C(=C1)O)O)C2=CC=C(C=C2)Cl | 0 |
[1,3]Dithiolo[4,5-b]quinoxaline-2,2-diamine | C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC=C5C4=C3C=C5 | 0 |
Undecane-2,3-dione | CCNC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F | 0 |
Vasconine | CCCCCCCCCCCC(=O)OC(C)C | 0 |
5-Acetylacenaphthene | CC(C)CCOC(C)OCCC(C)C | 0 |
Octamethyltrisiloxane | CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C(=O)O | 0 |
Propham | COC(C1=CC=CC=C1)C(=O)OC | 0 |
Nickel dichloride hexahydrate | C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N)N | 0 |
Pentifylline | C(=O)(N)NS(=O)(=O)NC(=O)N | 0 |
3-(Dimethylamino)-7-(methylamino)phenothiazin-5-ium | CCC1=CC(=C(C=C1)OC)OC | 0 |
5-Methylcytosine hydrochloride | CC(CCC1=CC=C(C=C1)O)O | 0 |